smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc(CN2CCN3C(=O)[N-]C(=O)[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000342511426 283375594 /nfs/dbraw/zinc/37/55/94/283375594.db2.gz WQJWYNOVWBUYJK-NSHDSACASA-N -1 3 333.304 -0.570 20 5 EBBDHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NCC1COC1 ZINC000600569331 376444183 /nfs/dbraw/zinc/44/41/83/376444183.db2.gz KYXDXCKJPLGKQX-UHFFFAOYSA-N -1 3 329.334 -0.364 20 5 EBBDHM O=C(COc1cccc([N+](=O)[O-])c1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000362570727 376756033 /nfs/dbraw/zinc/75/60/33/376756033.db2.gz SRFUTOUFBMNRPA-NSHDSACASA-N -1 3 334.288 -0.264 20 5 EBBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2nnnn2C2CC2)nc1 ZINC000593552425 377891212 /nfs/dbraw/zinc/89/12/12/377891212.db2.gz PWHOKFZPIOCVIO-UHFFFAOYSA-N -1 3 325.310 -0.210 20 5 EBBDHM Cn1nnc2c1CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1)C2 ZINC000594478396 377940570 /nfs/dbraw/zinc/94/05/70/377940570.db2.gz FYDYVIOOYKOILI-MRVPVSSYSA-N -1 3 338.349 -0.046 20 5 EBBDHM C[C@@H](C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])N1CCN(C)CC1 ZINC000599243752 378207340 /nfs/dbraw/zinc/20/73/40/378207340.db2.gz LCPMQDWFGQCIDB-JTQLQIEISA-N -1 3 346.413 -0.758 20 5 EBBDHM COC(=O)C[C@H](O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000599463455 378245481 /nfs/dbraw/zinc/24/54/81/378245481.db2.gz DGYNVEUUBRLLAK-VIFPVBQESA-N -1 3 348.333 -0.194 20 5 EBBDHM CNC(=O)Cn1cnc([N-]C(=O)c2cc3c(c([N+](=O)[O-])c2)OCO3)n1 ZINC000352503037 379679614 /nfs/dbraw/zinc/67/96/14/379679614.db2.gz BGKIFLKAKYXDIO-UHFFFAOYSA-N -1 3 348.275 -0.087 20 5 EBBDHM C[C@H](CN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1nnn[n-]1 ZINC000274769583 379713159 /nfs/dbraw/zinc/71/31/59/379713159.db2.gz UCEQFWYXANXSPN-SSDOTTSWSA-N -1 3 341.353 -0.005 20 5 EBBDHM C[C@H](CN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1nn[n-]n1 ZINC000274769583 379713161 /nfs/dbraw/zinc/71/31/61/379713161.db2.gz UCEQFWYXANXSPN-SSDOTTSWSA-N -1 3 341.353 -0.005 20 5 EBBDHM O=C1[N-]C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C[C@@H]12 ZINC000354620384 379707574 /nfs/dbraw/zinc/70/75/74/379707574.db2.gz HGLZCKNBOOOSPD-JTQLQIEISA-N -1 3 340.317 -0.481 20 5 EBBDHM COCC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1OC)C(N)=O ZINC000619495298 381275516 /nfs/dbraw/zinc/27/55/16/381275516.db2.gz JVRZZARKOASAQG-QMMMGPOBSA-N -1 3 347.349 -0.228 20 5 EBBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H](O)Cn2ccnn2)c(F)c1 ZINC000576528909 381871377 /nfs/dbraw/zinc/87/13/77/381871377.db2.gz JRWZKJPJLIBBCA-SECBINFHSA-N -1 3 345.312 -0.335 20 5 EBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)CC(N)=O ZINC000345470881 292018228 /nfs/dbraw/zinc/01/82/28/292018228.db2.gz FVJKVBUNIBXFDS-ZETCQYMHSA-N -1 3 345.333 -0.076 20 5 EBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](C)CC(N)=O ZINC000345470878 292018269 /nfs/dbraw/zinc/01/82/69/292018269.db2.gz FVJKVBUNIBXFDS-SSDOTTSWSA-N -1 3 345.333 -0.076 20 5 EBBDHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-][C@@H]1COC[C@H]1O)OCCO2 ZINC000295263853 155067485 /nfs/dbraw/zinc/06/74/85/155067485.db2.gz HDCBSKGREKYRJG-VXNVDRBHSA-N -1 3 346.317 -0.596 20 5 EBBDHM COCC[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(N)=O ZINC000342988342 156081578 /nfs/dbraw/zinc/08/15/78/156081578.db2.gz IPYJSMZBSVBPFE-VIFPVBQESA-N -1 3 347.349 -0.228 20 5 EBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1(C(N)=O)CC1 ZINC000345542051 156343475 /nfs/dbraw/zinc/34/34/75/156343475.db2.gz LOYKHRXKMIYNDM-UHFFFAOYSA-N -1 3 343.317 -0.322 20 5 EBBDHM O=C(CN1CC(=O)[N-]C1=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000346323303 156398838 /nfs/dbraw/zinc/39/88/38/156398838.db2.gz GEOBZWUQRJGWCV-SECBINFHSA-N -1 3 348.319 -0.446 20 5 EBBDHM COC(=O)[C@@H](CO)[N-]S(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F ZINC000590591202 420534121 /nfs/dbraw/zinc/53/41/21/420534121.db2.gz PXJWRBVJWWAQCX-MRVPVSSYSA-N -1 3 336.297 -0.145 20 5 EBBDHM Cn1ccc(NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000358002980 420606218 /nfs/dbraw/zinc/60/62/18/420606218.db2.gz IBCWUOVFJBBERS-UHFFFAOYSA-N -1 3 339.333 0.245 20 5 EBBDHM COC(=O)c1cnc(N2CCC[C@]3(C2)NC(=O)[N-]C3=O)c([N+](=O)[O-])c1 ZINC000432926588 265182390 /nfs/dbraw/zinc/18/23/90/265182390.db2.gz YCBRSBBQFSTVAO-CQSZACIVSA-N -1 3 349.303 -0.045 20 5 EBBDHM CN(CC(=O)[O-])[C@H]1CN(C(=O)Cc2ccccc2[N+](=O)[O-])C[C@H]1O ZINC000435701947 265230582 /nfs/dbraw/zinc/23/05/82/265230582.db2.gz VYQRFHUFDRXFPS-QWHCGFSZSA-N -1 3 337.332 -0.275 20 5 EBBDHM CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000440089417 265278286 /nfs/dbraw/zinc/27/82/86/265278286.db2.gz RGTJLWNNMGRCLO-MRVPVSSYSA-N -1 3 337.741 -0.367 20 5 EBBDHM CC[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)OC)C(N)=O ZINC000292252971 288055725 /nfs/dbraw/zinc/05/57/25/288055725.db2.gz VRRNHESQYHRJKV-VIFPVBQESA-N -1 3 345.333 -0.076 20 5 EBBDHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCC[C@@H]1CO ZINC000281103732 303628117 /nfs/dbraw/zinc/62/81/17/303628117.db2.gz WEZRROAYKQFXQO-SNVBAGLBSA-N -1 3 343.361 -0.144 20 5 EBBDHM NC(=O)C1(CNc2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)CCOCC1 ZINC000737737271 582606787 /nfs/dbraw/zinc/60/67/87/582606787.db2.gz ABBJHNMPINESDL-UHFFFAOYSA-N -1 3 348.323 -0.136 20 5 EBBDHM NC(=O)C1(CNc2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)CCOCC1 ZINC000737737271 582606789 /nfs/dbraw/zinc/60/67/89/582606789.db2.gz ABBJHNMPINESDL-UHFFFAOYSA-N -1 3 348.323 -0.136 20 5 EBBDHM NC(=O)Cn1cc(Nc2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)cn1 ZINC000737758182 582730035 /nfs/dbraw/zinc/73/00/35/582730035.db2.gz HAFVXLKPLXIDKQ-UHFFFAOYSA-N -1 3 330.268 -0.405 20 5 EBBDHM NC(=O)Cn1cc(Nc2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)cn1 ZINC000737758182 582730038 /nfs/dbraw/zinc/73/00/38/582730038.db2.gz HAFVXLKPLXIDKQ-UHFFFAOYSA-N -1 3 330.268 -0.405 20 5 EBBDHM CCOC(=O)[C@H]1CN(c2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)CCO1 ZINC000736596350 582945586 /nfs/dbraw/zinc/94/55/86/582945586.db2.gz ZZBBDFRTCBAFQA-SNVBAGLBSA-N -1 3 349.307 -0.062 20 5 EBBDHM CCOC(=O)[C@H]1CN(c2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)CCO1 ZINC000736596350 582945589 /nfs/dbraw/zinc/94/55/89/582945589.db2.gz ZZBBDFRTCBAFQA-SNVBAGLBSA-N -1 3 349.307 -0.062 20 5 EBBDHM O=C1CNC(=O)N1CCC[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1 ZINC000768838221 583318151 /nfs/dbraw/zinc/31/81/51/583318151.db2.gz RAGAEUQJUIJZAC-UHFFFAOYSA-N -1 3 348.362 -0.124 20 5 EBBDHM COC[C@@H]([N-]S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000779917317 583442413 /nfs/dbraw/zinc/44/24/13/583442413.db2.gz NEROSTNRAVIRJO-LLVKDONJSA-N -1 3 331.350 -0.443 20 5 EBBDHM CCOC(=O)COC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000796273282 583595413 /nfs/dbraw/zinc/59/54/13/583595413.db2.gz LFITZRWJAHAULR-UHFFFAOYSA-N -1 3 346.317 -0.021 20 5 EBBDHM CN1CCN(C)[C@@H](CNc2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])C1 ZINC000821627392 583796816 /nfs/dbraw/zinc/79/68/16/583796816.db2.gz ZDMUUXCPBPKYBM-VIFPVBQESA-N -1 3 333.356 -0.172 20 5 EBBDHM CN1CCN(C)[C@@H](CNc2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])C1 ZINC000821627392 583796818 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ZINC000848580857 584158715 /nfs/dbraw/zinc/15/87/15/584158715.db2.gz HAGGBQAZASIYPB-UHFFFAOYSA-N -1 3 339.276 -0.029 20 5 EBBDHM O=C(CN1CCCC1=O)N1CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001055724923 736447672 /nfs/dbraw/zinc/44/76/72/736447672.db2.gz NBAQERYWULALTR-UHFFFAOYSA-N -1 3 349.347 -0.034 20 5 EBBDHM Cn1ncc(C(=O)N2CCN(c3cc[n-]c(=O)c3[N+](=O)[O-])CC2)n1 ZINC001055851464 736520954 /nfs/dbraw/zinc/52/09/54/736520954.db2.gz ZGHNWBQCXSNSQT-UHFFFAOYSA-N -1 3 333.308 -0.214 20 5 EBBDHM O=C(Cn1ncnn1)NC[C@H]1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001091482155 817997408 /nfs/dbraw/zinc/99/74/08/817997408.db2.gz GEHZUMYETHFSHN-KYZUINATSA-N -1 3 348.323 -0.311 20 5 EBBDHM O=C(NCCNc1cc[n-]c(=O)c1[N+](=O)[O-])c1ccn2nnnc2c1 ZINC001094031895 818146483 /nfs/dbraw/zinc/14/64/83/818146483.db2.gz ATGOJKGKWJKMHR-UHFFFAOYSA-N -1 3 344.291 -0.025 20 5 EBBDHM NC(=O)NCCC(=O)NCCCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001094426788 818264936 /nfs/dbraw/zinc/26/49/36/818264936.db2.gz 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